tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate

C29H34F3N5O2 — CID 58431808

IUPACtert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCc2ccccc2F)C1c1cc(F)ccc1F
InChIInChI=1S/C29H34F3N5O2/c1-29(2,3)39-28(38)34-25-13-21(37-15-19-14-33-35-26(19)17-37)16-36(11-10-18-6-4-5-7-23(18)31)27(25)22-12-20(30)8-9-24(22)32/h4-9,12,14,21,25,27H,10-11,13,15-17H2,1-3H3,(H,33,35)(H,34,38)/t21-,25+,27?/m1/s1
InChIKeyGMDRWWQELYMPSC-ROEJTFNWSA-N
MW541.62 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate (PubChem CID 58431808) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate
PubChem CID58431808
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Nametert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCc2ccccc2F)C1c1cc(F)ccc1F
InChIInChI=1S/C29H34F3N5O2/c1-29(2,3)39-28(38)34-25-13-21(37-15-19-14-33-35-26(19)17-37)16-36(11-10-18-6-4-5-7-23(18)31)27(25)22-12-20(30)8-9-24(22)32/h4-9,12,14,21,25,27H,10-11,13,15-17H2,1-3H3,(H,33,35)(H,34,38)/t21-,25+,27?/m1/s1
InChIKeyGMDRWWQELYMPSC-ROEJTFNWSA-N
XLogP5.09
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate (CID 58431808) is tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCc2ccccc2F)C1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate?
The InChIKey is GMDRWWQELYMPSC-ROEJTFNWSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-29(2,3)39-28(38)34-25-13-21(37-15-19-14-33-35-26(19)17-37)16-36(11-10-18-6-4-5-7-23(18)31)27(25)22-12-20(30)8-9-24(22)32/h4-9,12,14,21,25,27H,10-11,13,15-17H2,1-3H3,(H,33,35)(H,34,38)/t21-,25+,27?/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate has a molecular weight of 541.62 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58431808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).